N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid

C45H43F5N6O6 — CID 171795072

About N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid

N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid (PubChem CID 171795072) has the molecular formula C45H43F5N6O6 and a molecular weight of 858.87 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid
• PubChem CID: 171795072
• Molecular Formula: C45H43F5N6O6
• Molecular Weight: 858.87 g/mol
• Exact Mass: 858.32
• IUPAC Name: N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC=CC=CC5)nc(OCC5(CN6CCC(F)CC6)CC5)nc4c3F)c12.CC(=O)Nc1cc(F)cc(F)c1.O=CO
• InChI: InChI=1S/C36H34F3N5O3.C8H7F2NO.CH2O2/c1-3-25-27(38)9-8-22-18-24(45)19-26(28(22)25)31-30(39)32-29(34(40-31)46-2)33(44-14-6-4-5-7-15-44)42-35(41-32)47-21-36(12-13-36)20-43-16-10-23(37)11-17-43;1-5(12)11-8-3-6(9)2-7(10)4-8;2-1-3/h1,4-9,18-19,23,45H,10-17,20-21H2,2H3;2-4H,1H3,(H,11,12);1H,(H,2,3)
• InChIKey: LUUYROWEUVLYAN-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 150.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.87
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid?

The IUPAC name of N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid (CID 171795072) is N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid.

What is the SMILES notation for N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid?

The canonical SMILES for N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC=CC=CC5)nc(OCC5(CN6CCC(F)CC6)CC5)nc4c3F)c12.CC(=O)Nc1cc(F)cc(F)c1.O=CO.

What is the InChIKey of N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid?

The InChIKey is LUUYROWEUVLYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N5O3.C8H7F2NO.CH2O2/c1-3-25-27(38)9-8-22-18-24(45)19-26(28(22)25)31-30(39)32-29(34(40-31)46-2)33(44-14-6-4-5-7-15-44)42-35(41-32)47-21-36(12-13-36)20-43-16-10-23(37)11-17-43;1-5(12)11-8-3-6(9)2-7(10)4-8;2-1-3/h1,4-9,18-19,23,45H,10-17,20-21H2,2H3;2-4H,1H3,(H,11,12);1H,(H,2,3).

What are the key properties of N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid?

N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid has a molecular weight of 858.87 g/mol, XLogP of 7.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)acetamide;4-[4-(2,7-dihydroazepin-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;formic acid is sourced from PubChem (CID 171795072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).